2-[[4-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide

C22H26FN7O3S — CID 68874092

IUPAC2-[[4-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide
SMILESCCC(NCc1ccc(Nc2nc(Nc3ccc(C)c(S(N)(=O)=O)c3)ncc2F)cc1)C(N)=O
InChIInChI=1S/C22H26FN7O3S/c1-3-18(20(24)31)26-11-14-5-8-15(9-6-14)28-21-17(23)12-27-22(30-21)29-16-7-4-13(2)19(10-16)34(25,32)33/h4-10,12,18,26H,3,11H2,1-2H3,(H2,24,31)(H2,25,32,33)(H2,27,28,29,30)
InChIKeyQAQJSDGLTKMLQI-UHFFFAOYSA-N
MW487.56 g/mol
LogP2.41
Rot. Bonds10

About 2-[[4-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide

2-[[4-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide (PubChem CID 68874092) has the molecular formula C22H26FN7O3S and a molecular weight of 487.56 g/mol. Its IUPAC name is 2-[[4-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide.

Molecular Properties

Compound Name2-[[4-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide
PubChem CID68874092
Molecular FormulaC22H26FN7O3S
Molecular Weight487.56 g/mol
Exact Mass487.18
IUPAC Name2-[[4-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide
SMILESCCC(NCc1ccc(Nc2nc(Nc3ccc(C)c(S(N)(=O)=O)c3)ncc2F)cc1)C(N)=O
InChIInChI=1S/C22H26FN7O3S/c1-3-18(20(24)31)26-11-14-5-8-15(9-6-14)28-21-17(23)12-27-22(30-21)29-16-7-4-13(2)19(10-16)34(25,32)33/h4-10,12,18,26H,3,11H2,1-2H3,(H2,24,31)(H2,25,32,33)(H2,27,28,29,30)
InChIKeyQAQJSDGLTKMLQI-UHFFFAOYSA-N
XLogP2.41
TPSA165.12 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 52.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide with MolForge

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Related Compounds

2-[[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide
CID 68874129
5-[[5-fluoro-4-[4-(2H-triazol-4-ylmethyl)anilino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 68872687
6-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]-1H-indole-3-carboxamide
CID 25124988
5-[[5-fluoro-4-(1H-indol-5-ylamino)pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 67047589
5-[[4-[4-(1-cyanopropan-2-yloxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 69283998
5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25187810
2-methyl-5-[[5-methyl-4-[4-[(2,2,2-trifluoroethylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 24743767
6-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 67046986
5-[[4-[4-(1-cyanoethoxy)-3,5-dimethylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 15604862
5-[[4-(4-benzylanilino)-5-fluoropyrimidin-2-yl]amino]-2-methoxy-3-methylbenzenesulfonamide
CID 68875268
1-[5-[[5-fluoro-4-[4-(isocyanomethoxy)anilino]pyrimidin-2-yl]amino]-2-methylphenyl]sulfonylbutan-2-one
CID 159324500
[3-[[5-fluoro-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylurea
CID 68873174

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide?
The IUPAC name of 2-[[4-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide (CID 68874092) is 2-[[4-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide.
What is the SMILES notation for 2-[[4-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide?
The canonical SMILES for 2-[[4-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide is CCC(NCc1ccc(Nc2nc(Nc3ccc(C)c(S(N)(=O)=O)c3)ncc2F)cc1)C(N)=O.
What is the InChIKey of 2-[[4-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide?
The InChIKey is QAQJSDGLTKMLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN7O3S/c1-3-18(20(24)31)26-11-14-5-8-15(9-6-14)28-21-17(23)12-27-22(30-21)29-16-7-4-13(2)19(10-16)34(25,32)33/h4-10,12,18,26H,3,11H2,1-2H3,(H2,24,31)(H2,25,32,33)(H2,27,28,29,30).
What are the key properties of 2-[[4-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide?
2-[[4-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide has a molecular weight of 487.56 g/mol, XLogP of 2.41, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[5-fluoro-2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]phenyl]methylamino]butanamide is sourced from PubChem (CID 68874092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).